Typically decomposition is performed as a post-processing analysis. So you
would do a 1-step minimization on every snapshot in the trajectory to
extract the decomposed energies.
Are you trying to do something different?
On Wed, Feb 13, 2013 at 8:56 PM, Adam Mepham <amepham.sympatico.ca> wrote:
> Hello,
>
> When I perform idecomp during a sander simulation, it only outputs the
> decomposed energies once, at the end of the output file. Are these
> average values? And can I output values more frequently, or would that
> require MMPBSA?
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Feb 13 2013 - 19:00:02 PST
